Receptor
PDB id Resolution Class Description Source Keywords
1EC8 1.9 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO PRODUCT 2,3-DIHYDROXY HEXANEDIOATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDI REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLR A:499;
B:500;
C:501;
D:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
190.108 C6 H6 O7 C([C@...
IPA A:601;
A:603;
D:602;
D:604;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
MG A:498;
B:498;
C:498;
D:498;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EC9 2 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDI REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GLR 1 1
2 THE 0.466667 0.75
3 DXG 0.4 0.952381
Similar Ligands (3D)
Ligand no: 1; Ligand: GLR; Similar ligands found: 379
No: Ligand Similarity coefficient
1 KDG 0.9515
2 LLH 0.9410
3 XYH 0.9327
4 E8U 0.9326
5 PPY 0.9291
6 A3M 0.9285
7 REL 0.9270
8 DPN 0.9267
9 NFA 0.9265
10 3VW 0.9260
11 R2P 0.9260
12 E79 0.9246
13 HFA 0.9243
14 GCO 0.9239
15 PCS 0.9237
16 API 0.9237
17 M5E 0.9208
18 TYR 0.9197
19 RNS 0.9195
20 PHE 0.9191
21 3QO 0.9172
22 HPP 0.9166
23 XRX 0.9165
24 DHY 0.9159
25 EGV 0.9159
26 ARG 0.9158
27 UN1 0.9157
28 ENO 0.9154
29 SOL 0.9147
30 XI7 0.9137
31 HCI 0.9134
32 LPK 0.9130
33 SHI 0.9127
34 5DL 0.9120
35 A29 0.9119
36 1BN 0.9117
37 DTY 0.9114
38 BZQ 0.9113
39 6HO 0.9108
40 DER 0.9107
41 FHC 0.9098
42 OOG 0.9095
43 40F 0.9093
44 S2P 0.9092
45 56D 0.9090
46 N9J 0.9076
47 FK8 0.9072
48 K7M 0.9068
49 M6H 0.9064
50 61M 0.9061
51 GGB 0.9057
52 LX1 0.9056
53 N2Y 0.9055
54 HIS 0.9053
55 KPA 0.9053
56 MF3 0.9052
57 3YP 0.9048
58 CS2 0.9046
59 DEZ 0.9045
60 5LD 0.9044
61 DA3 0.9043
62 P4F 0.9041
63 AHN 0.9040
64 0A9 0.9039
65 EN1 0.9031
66 GAE 0.9031
67 9W5 0.9029
68 7UC 0.9029
69 O45 0.9026
70 GLO 0.9025
71 AKG 0.9020
72 TZM 0.9020
73 HX8 0.9019
74 XRS 0.9014
75 D5X 0.9009
76 6FZ 0.9009
77 M45 0.9008
78 LFC 0.9008
79 SSC 0.9007
80 M74 0.9006
81 26P 0.9005
82 7O4 0.9005
83 11C 0.9004
84 QUS 0.9002
85 S8V 0.9001
86 AOT 0.8995
87 41K 0.8991
88 TRP 0.8990
89 TOH 0.8990
90 TIH 0.8989
91 P58 0.8988
92 SAF 0.8988
93 HWD 0.8988
94 SOR 0.8987
95 ALA ALA 0.8984
96 XIZ 0.8982
97 RLG 0.8982
98 DAL DAL 0.8979
99 GLU 0.8978
100 2FM 0.8973
101 ICT 0.8972
102 C53 0.8966
103 S7A 0.8964
104 PFF 0.8962
105 3LR 0.8962
106 MTL 0.8961
107 36M 0.8961
108 DAR 0.8960
109 1PS 0.8959
110 DHI 0.8957
111 3PG 0.8957
112 X6P 0.8953
113 4ZD 0.8952
114 3CR 0.8952
115 11X 0.8951
116 AL0 0.8950
117 C5A 0.8949
118 54F 0.8949
119 CH8 0.8948
120 HNK 0.8947
121 LL2 0.8944
122 RES 0.8944
123 HGA 0.8944
124 YOF 0.8943
125 JX7 0.8941
126 SDD 0.8940
127 KYN 0.8939
128 FUD 0.8939
129 Z70 0.8939
130 7Y3 0.8937
131 TYE 0.8936
132 HF2 0.8934
133 HHH 0.8934
134 848 0.8934
135 IVL 0.8933
136 0QW 0.8933
137 PSJ 0.8931
138 7OD 0.8931
139 J0Z 0.8931
140 2UB 0.8930
141 1L5 0.8930
142 OGA 0.8927
143 5UK 0.8927
144 3C4 0.8926
145 LXP 0.8925
146 LGT 0.8925
147 Q06 0.8925
148 RNT 0.8925
149 NGT 0.8923
150 Q9Z 0.8922
151 5XB 0.8922
152 HXY 0.8922
153 TYC 0.8917
154 J4K 0.8911
155 R5P 0.8909
156 MES 0.8906
157 D3G 0.8906
158 BRH 0.8906
159 FIX 0.8905
160 TAG 0.8901
161 GLN 0.8899
162 2IT 0.8898
163 HDL 0.8897
164 AHC 0.8897
165 JZA 0.8897
166 E0O 0.8895
167 KMH 0.8895
168 2JJ 0.8895
169 MJ5 0.8893
170 7C3 0.8891
171 RAT 0.8891
172 P80 0.8889
173 TLM 0.8888
174 PPT 0.8887
175 TX4 0.8886
176 4TB 0.8885
177 6ZX 0.8884
178 2BX 0.8882
179 B40 0.8881
180 MAH 0.8879
181 4BF 0.8879
182 HHI 0.8878
183 Q04 0.8878
184 ILO 0.8876
185 BGT 0.8876
186 S0F 0.8874
187 6J5 0.8873
188 AOS 0.8872
189 DAH 0.8872
190 15N 0.8870
191 DGL 0.8869
192 CIR 0.8869
193 E4P 0.8869
194 58X 0.8869
195 IYR 0.8867
196 HL4 0.8867
197 9GB 0.8866
198 B3U 0.8864
199 0OL 0.8864
200 HJH 0.8862
201 DXP 0.8860
202 DIR 0.8860
203 ENW 0.8860
204 CXP 0.8855
205 YIE 0.8853
206 HIC 0.8853
207 FPL 0.8852
208 SYM 0.8847
209 GTK 0.8847
210 LVD 0.8846
211 PBN 0.8846
212 152 0.8845
213 13P 0.8844
214 22F 0.8844
215 ICB 0.8844
216 S0W 0.8844
217 I38 0.8843
218 SMN 0.8842
219 DGN 0.8841
220 4TP 0.8840
221 2HG 0.8838
222 9RW 0.8837
223 7QS 0.8837
224 HG3 0.8837
225 5WZ 0.8837
226 FF3 0.8835
227 PQT 0.8833
228 PO6 0.8828
229 9SE 0.8827
230 Q03 0.8826
231 5RP 0.8824
232 M75 0.8824
233 MZT 0.8824
234 5PV 0.8824
235 JFM 0.8821
236 F98 0.8820
237 9PL 0.8820
238 3MF 0.8814
239 NPI 0.8813
240 LYS 0.8812
241 BHU 0.8812
242 DZA 0.8808
243 4OG 0.8808
244 2NP 0.8807
245 IAR 0.8805
246 FLC 0.8805
247 CIT 0.8804
248 SB7 0.8804
249 ZZU 0.8804
250 RQD 0.8804
251 URO 0.8803
252 9YT 0.8802
253 ATX 0.8800
254 2C0 0.8799
255 PBA 0.8798
256 1X4 0.8798
257 PHI 0.8797
258 BTM 0.8795
259 4PN 0.8795
260 4FP 0.8794
261 4Z1 0.8790
262 3BU 0.8788
263 ALE 0.8785
264 GNW 0.8782
265 DLT 0.8780
266 MMS 0.8780
267 DYT 0.8780
268 7QD 0.8779
269 5TO 0.8779
270 2D8 0.8775
271 S2G 0.8772
272 E1P 0.8772
273 APG 0.8771
274 ISA 0.8771
275 DI6 0.8771
276 HPV 0.8767
277 K80 0.8766
278 LUQ 0.8764
279 27L 0.8760
280 NNH 0.8759
281 3QM 0.8757
282 PRO GLY 0.8754
283 ONL 0.8747
284 4HP 0.8746
285 7BC 0.8745
286 LSQ 0.8744
287 OJD 0.8744
288 FOM 0.8743
289 DHM 0.8737
290 TZP 0.8737
291 5OY 0.8736
292 JPQ 0.8736
293 AHL 0.8734
294 FOC 0.8733
295 650 0.8732
296 9RH 0.8731
297 6FG 0.8731
298 7Q1 0.8730
299 CUW 0.8729
300 SD4 0.8728
301 NK5 0.8728
302 269 0.8727
303 RJY 0.8725
304 3HG 0.8725
305 8GL 0.8722
306 9J3 0.8720
307 7UZ 0.8720
308 BL0 0.8720
309 PML 0.8717
310 PMF 0.8714
311 5DS 0.8709
312 JQ5 0.8709
313 Q02 0.8708
314 HSX 0.8708
315 8OZ 0.8707
316 AVO 0.8707
317 TPO 0.8706
318 LYN 0.8703
319 NBB 0.8699
320 CCB 0.8697
321 7MW 0.8696
322 X1R 0.8696
323 MP5 0.8694
324 M72 0.8688
325 D2G 0.8687
326 0L1 0.8685
327 4A5 0.8684
328 1H1 0.8683
329 OA1 0.8679
330 GGL 0.8677
331 TOM 0.8676
332 NF3 0.8671
333 HJ7 0.8667
334 B3M 0.8665
335 2FT 0.8664
336 8SZ 0.8663
337 ENV 0.8661
338 QFJ 0.8657
339 9VQ 0.8657
340 3IP 0.8656
341 HL5 0.8653
342 P7Y 0.8652
343 GC3 0.8648
344 HBU 0.8647
345 9ON 0.8645
346 SLY 0.8642
347 4VY 0.8641
348 K6H 0.8640
349 TRC 0.8637
350 I2E 0.8637
351 33S 0.8635
352 HS7 0.8633
353 3IL 0.8630
354 37E 0.8630
355 6JN 0.8629
356 SG3 0.8624
357 B41 0.8622
358 B09 0.8619
359 NMH 0.8617
360 GVA 0.8613
361 0VT 0.8607
362 MVH 0.8603
363 GVM 0.8602
364 SER THR 0.8597
365 P93 0.8597
366 6C9 0.8597
367 2HC 0.8597
368 LY0 0.8583
369 MLZ 0.8578
370 1N5 0.8577
371 IC9 0.8573
372 A6H 0.8569
373 GOJ 0.8566
374 H4E 0.8565
375 R9V 0.8564
376 XDE 0.8560
377 OHJ 0.8557
378 JOV 0.8542
379 OEG 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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